8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C57H51Cl4N7O4 — CID 90036272

IUPAC8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1c2n(c3c(-c4ccc(CO)cc4)cc(Cl)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(N(C)C)cc4)cc(Cl)cc13)CCNC2=O.Cc1c2n(c3c(-c4cccc(Cl)c4)cc(Cl)cc13)CCNC2=O
InChIInChI=1S/C20H20ClN3O.C19H17ClN2O2.C18H14Cl2N2O/c1-12-16-10-14(21)11-17(13-4-6-15(7-5-13)23(2)3)19(16)24-9-8-22-20(25)18(12)24;1-11-15-8-14(20)9-16(13-4-2-12(10-23)3-5-13)18(15)22-7-6-21-19(24)17(11)22;1-10-14-8-13(20)9-15(11-3-2-4-12(19)7-11)17(14)22-6-5-21-18(23)16(10)22/h4-7,10-11H,8-9H2,1-3H3,(H,22,25);2-5,8-9,23H,6-7,10H2,1H3,(H,21,24);2-4,7-9H,5-6H2,1H3,(H,21,23)
InChIKeyYHPAUGSIXLJJMH-UHFFFAOYSA-N
MW1039.89 g/mol
LogP12.25
Rot. Bonds5

About 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 90036272) has the molecular formula C57H51Cl4N7O4 and a molecular weight of 1039.89 g/mol. Its IUPAC name is 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID90036272
Molecular FormulaC57H51Cl4N7O4
Molecular Weight1039.89 g/mol
Exact Mass1037.28
IUPAC Name8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1c2n(c3c(-c4ccc(CO)cc4)cc(Cl)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(N(C)C)cc4)cc(Cl)cc13)CCNC2=O.Cc1c2n(c3c(-c4cccc(Cl)c4)cc(Cl)cc13)CCNC2=O
InChIInChI=1S/C20H20ClN3O.C19H17ClN2O2.C18H14Cl2N2O/c1-12-16-10-14(21)11-17(13-4-6-15(7-5-13)23(2)3)19(16)24-9-8-22-20(25)18(12)24;1-11-15-8-14(20)9-16(13-4-2-12(10-23)3-5-13)18(15)22-7-6-21-19(24)17(11)22;1-10-14-8-13(20)9-15(11-3-2-4-12(19)7-11)17(14)22-6-5-21-18(23)16(10)22/h4-7,10-11H,8-9H2,1-3H3,(H,22,25);2-5,8-9,23H,6-7,10H2,1H3,(H,21,24);2-4,7-9H,5-6H2,1H3,(H,21,23)
InChIKeyYHPAUGSIXLJJMH-UHFFFAOYSA-N
XLogP12.25
TPSA125.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.89
LogP ≤ 512.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 90036272) is 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is Cc1c2n(c3c(-c4ccc(CO)cc4)cc(Cl)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(N(C)C)cc4)cc(Cl)cc13)CCNC2=O.Cc1c2n(c3c(-c4cccc(Cl)c4)cc(Cl)cc13)CCNC2=O.
What is the InChIKey of 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is YHPAUGSIXLJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O.C19H17ClN2O2.C18H14Cl2N2O/c1-12-16-10-14(21)11-17(13-4-6-15(7-5-13)23(2)3)19(16)24-9-8-22-20(25)18(12)24;1-11-15-8-14(20)9-16(13-4-2-12(10-23)3-5-13)18(15)22-7-6-21-19(24)17(11)22;1-10-14-8-13(20)9-15(11-3-2-4-12(19)7-11)17(14)22-6-5-21-18(23)16(10)22/h4-7,10-11H,8-9H2,1-3H3,(H,22,25);2-5,8-9,23H,6-7,10H2,1H3,(H,21,24);2-4,7-9H,5-6H2,1H3,(H,21,23).
What are the key properties of 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 1039.89 g/mol, XLogP of 12.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 90036272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).